CID 70199405

Hsp-117

Structural Information

Molecular Formula
C23H30N2O
SMILES
CC(C)C1=CC2=C(C(=C1)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)OCC2
InChI
InChI=1S/C23H30N2O/c1-16(2)19-13-18-10-12-26-23(18)20(14-19)15-25-21-9-6-11-24-22(21)17-7-4-3-5-8-17/h3-5,7-8,13-14,16,21-22,24-25H,6,9-12,15H2,1-2H3/t21-,22-/m0/s1
InChIKey
AESKGNAICHGTKF-VXKWHMMOSA-N
Compound name
(2S,3S)-2-phenyl-N-[(5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

59
Patents

350.2358 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.24308 189.5
[M+Na]+ 373.22502 201.5
[M+NH4]+ 368.26962 198.1
[M+K]+ 389.19896 194.9
[M-H]- 349.22852 197.3
[M+Na-2H]- 371.21047 195.4
[M]+ 350.23525 193.4
[M]- 350.23635 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe